Current trends in computational quantum chemistry studies on antioxidant radical scavenging activity

M Spiegel - Journal of Chemical Information and Modeling, 2022 - ACS Publications
The antioxidative nature of chemicals is now routinely studied using computational quantum
chemistry. Scientists are constantly proposing new approaches to investigate those …

Sağlık hizmetleri ve yönetiminde yapay zekâ

B Akalın, Ü Veranyurt - Acta Infologica, 2021 - dergipark.org.tr
Günümüzde artan kronik hastalıklar, Covid-19 pandemisi gibi salgınlar, ortalama insan
ömrünün uzamasına bağlı olarak artan yaşlı nüfusun evde bakım hizmetlerine olan …

ROS-Scavenging Selenofluoxetine Derivatives Inhibit In Vivo Serotonin Reuptake

G Ribaudo, M Bortoli, CE Witt, B Parke, S Mena… - ACS …, 2022 - ACS Publications
While the neurochemistry that underpins the behavioral phenotypes of depression is the
subject of many studies, oxidative stress caused by the inflammation comorbid with …

Analytical and theoretical studies of antioxidant properties of chosen anthocyanins; a structure-dependent relationships

A Dudek, M Spiegel, P Strugała-Danak… - International Journal of …, 2022 - mdpi.com
The relationship between the structure and the antiradical and antioxidant activities of three
anthocyanidins, namely peonidin, petunidin, and delphinidin, and their glucosides was …

[HTML][HTML] Machine learning meets chemical physics

M Ceriotti, C Clementi… - The Journal of Chemical …, 2021 - pubs.aip.org
Over recent years, the use of statistical learning techniques applied to chemical problems
has gained substantial momentum. This is particularly apparent in the realm of physical …

Antioxidant Potential of Anthocyanidins: A Healthy Computational Activity for High School and Undergraduate Students

M Bortoli, L Orian - Journal of Chemical Education, 2023 - ACS Publications
Molecules and Computer: Chemistry Calculations in Class (MC4) is a computational
laboratory intended for final-year high school or undergraduate students. The topic is the …

[HTML][HTML] Antioxidant activity of Zuccagnia-type propolis: A combined approach based on LC-HRMS analysis of bioanalytical-guided fractions and computational …

ER Solorzano, M Roverso, S Bogialli, M Bortoli, L Orian… - Food Chemistry, 2024 - Elsevier
This study reports a combined approach to assess the antioxidant activity of Zuccagnia-type
propolis. Fractions exhibiting the highest antioxidant activities evidenced by DPPH, a β …

Radical Scavenging Potential of Ginkgolides and Bilobalide: Insight from Molecular Modeling

D Zeppilli, G Ribaudo, N Pompermaier, A Madabeni… - Antioxidants, 2023 - mdpi.com
The reactive oxygen species (ROS) scavenging capacities of ginkgolides and bilobalide,
which are the peculiar constituents of the extract of Ginkgo biloba, are investigated in silico …

Radical scavenging potential of the phenothiazine scaffold: a computational analysis

M Dalla Tiezza, TA Hamlin, FM Bickelhaupt… - …, 2021 - Wiley Online Library
The reactivity of phenothiazine (PS), phenoselenazine (PSE), and phenotellurazine (PTE)
with different reactive oxygen species (ROS) has been studied using density functional …

Antioxidant Chimeric Molecules: Are Chemical Motifs Additive? The Case of a Selenium-Based Ligand

D Zeppilli, A Aldinio-Colbachini, G Ribaudo… - International Journal of …, 2023 - mdpi.com
We set up an in silico experiment and designed a chimeric compound integrating molecular
features from different efficient ROS (Reactive Oxygen Species) scavengers, with the …